4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid

C12H15N3O5 — CID 115292058

IUPAC4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-8-6-10(13-7-9(8)15(18)19)14-12(11(16)17)2-4-20-5-3-12/h6-7H,2-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyQMPGACOGKPNJBL-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.34
Rot. Bonds4

About 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid

4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid (PubChem CID 115292058) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
PubChem CID115292058
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-8-6-10(13-7-9(8)15(18)19)14-12(11(16)17)2-4-20-5-3-12/h6-7H,2-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyQMPGACOGKPNJBL-UHFFFAOYSA-N
XLogP1.34
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 79176132
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 115669026
4-methyl-N-(4-methylpiperidin-4-yl)-5-nitropyridin-2-amine
CID 114697022
3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64888507
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 79172604
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 122108235
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133329622
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434
1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 82763428
[3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 79176592
2-cyclopropyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetic acid
CID 79173611
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid (CID 115292058) is 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid is Cc1cc(NC2(C(=O)O)CCOCC2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid?
The InChIKey is QMPGACOGKPNJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-8-6-10(13-7-9(8)15(18)19)14-12(11(16)17)2-4-20-5-3-12/h6-7H,2-5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid?
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115292058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).